95016
 OpenBabel05082101313D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.4276    0.6122    0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665    1.1486   -1.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419   -1.9516   -0.8094 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639   -0.2717   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023    0.9622    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    0.3631   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2096   -0.9496   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -1.3988    0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6003    0.7483   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404    1.3379    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246   -1.2876   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555    0.9998    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3976   -0.3129    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615   -0.6296   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149   -0.0093   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884    1.3167    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117    1.7866   -0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460   -1.7430    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717   -2.2538    0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8617   -1.0825    1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078    2.3644    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824   -2.3068   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353    1.7586    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216   -0.5760    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179   -1.7350   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795   -2.8990   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95016

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
11
30
20
39
34
28
25
29
10
45
41
26
12
46
27
33
24
32
17
40
7
18
2
31
42
9
43
3
8
44
35
6
4
21
38
5
15
16
19
36
13
14
23
22

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
3 -0.9
5 0.28
6 0.09
7 0.1
9 0.63

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
1 8 hydrophobe
6 6 7 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
000173280000000B

>  <PUBCHEM_MMFF94_ENERGY>
41.9141

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18335977640340162282
12251169 10 18342451565179053712
124424 183 17775000167771567192
13380535 76 18270964540514229663
13581323 91 18271809050758138589
14144814 61 18413669119221547192
14325111 11 18342739623876528928
15076042 46 18342176673912434696
15375462 189 18261385608219344810
15669948 3 18058731462680332886
15775835 57 18342745134335166768
16945 1 18269838618578552205
17804303 29 18341899554343759422
17834069 15 18411981321427778034
19422 9 18187368714161311994
20361792 2 17240474819279801580
20645464 45 17417821651157156637
20645476 183 17971210337088530783
207724 885 18040435503178768913
20871998 184 17844533412219661791
22445834 79 18335979839474220178
23402539 116 17703781518976558941
23463225 33 18408324367381703278
23559900 14 17917164805709734188
2748010 2 18052560780683222301
369184 2 17988641943069620361
7364860 26 18265058122784739724
84936 31 15792879852085925646

>  <PUBCHEM_SHAPE_MULTIPOLES>
250.81
6.06
1.68
0.98
2.82
0.44
0.17
0.91
-1.88
-0.09
0.1
0.28
-0.07
-0.58

>  <PUBCHEM_SHAPE_SELFOVERLAP>
512.809

>  <PUBCHEM_SHAPE_VOLUME>
145.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
